Topological complexity of crystal structures: quantitative approach.
DOI: 10.1107/S0108767312012044
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摘要: The topological complexity of a crystal structure can be quantitatively evaluated using measures its quotient graph, which is defined as projection periodic network atoms and bonds onto finite graph. Shannon information-based such information content, IG, content the vertex-degree distribution Ivd, are shown to efficient for comparison polymorphs chemically related structures. IG measure sensitive symmetry structure, whereas Ivd better describes bonding network.
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